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PHARMEK-ZINC04427555

 MMsINC code: MMs02624993
Type: Ionized
Formula: C24H28FN2O4+
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CC[NH+](CC)CC)C(=O)C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H27FN2O4/c1-4-26(5-2)13-14-27-21(17-7-6-8-19(15-17)31-3)20(23(29)24(27)30)22(28)16-9-11-18(25)12-10-16/h6-12,15,20-21H,4-5,13-14H2,1-3H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.496 g/mol  logS: -4.63422  SlogP: 1.806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196043  Sterimol/B1: 2.40598  Sterimol/B2: 3.74312  Sterimol/B3: 7.55959
  Sterimol/B4: 8.52223  Sterimol/L: 17.7074 
 
 Surface and Volume Properties
  Accessible surface: 723.854  Positive charged surface: 450.722  Negative charged surface: 273.132  Volume: 417.5
  Hydrophobic surface: 564.712  Hydrophilic surface: 159.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02624992
PHARMEK-ZINC04427555